4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine

C9H12Cl2N2 — CID 79018328

IUPAC4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCl)n1
InChIInChI=1S/C9H12Cl2N2/c1-9(2,3)6-4-7(11)13-8(5-10)12-6/h4H,5H2,1-3H3
InChIKeyKGSKBIDYVOXHTK-UHFFFAOYSA-N
MW219.11 g/mol
LogP3.17
Rot. Bonds1

About 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine

4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine (PubChem CID 79018328) has the molecular formula C9H12Cl2N2 and a molecular weight of 219.11 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine
PubChem CID79018328
Molecular FormulaC9H12Cl2N2
Molecular Weight219.11 g/mol
Exact Mass218.04
IUPAC Name4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(CCl)n1
InChIInChI=1S/C9H12Cl2N2/c1-9(2,3)6-4-7(11)13-8(5-10)12-6/h4H,5H2,1-3H3
InChIKeyKGSKBIDYVOXHTK-UHFFFAOYSA-N
XLogP3.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine (CID 79018328) is 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine is CC(C)(C)c1cc(Cl)nc(CCl)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine?
The InChIKey is KGSKBIDYVOXHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2/c1-9(2,3)6-4-7(11)13-8(5-10)12-6/h4H,5H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine?
4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine has a molecular weight of 219.11 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine is sourced from PubChem (CID 79018328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).